5-methoxy-2-{[methyl({[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol

• ChemBase编号: 775278
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: n1(c(nnc1SCc1ncccc1)CN(Cc1c(cc(cc1)OC)O)C)CC1OCCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN(Cc1nnc(n1CC1CCCO1)SCc1ccccn1)C
• InChI: InChI=1S/C23H29N5O3S/c1-27(13-17-8-9-19(30-2)12-21(17)29)15-22-25-26-23(28(22)14-20-7-5-11-31-20)32-16-18-6-3-4-10-24-18/h3-4,6,8-10,12,20,29H,5,7,11,13-16H2,1-2H3
• InChIKey: DLGPYZMYGRASEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[methyl({[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• IUPAC传统名: 5-methoxy-2-{[methyl({[4-(oxolan-2-ylmethyl)-5-[(pyridin-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl})amino]methyl}phenol
• 别名: 5-methoxy-2-[(methyl{[5-[(2-pyridinylmethyl)thio]-4-(tetrahydro-2-furanylmethyl)-4H-1,2,4-triazol-3-yl]methyl}amino)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.70027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2551163
• LogD (pH = 7.4): 2.315294
• Log P: 2.4037948
• 摩尔折射率: 127.6201 cm^3
• 极化性: 48.731853 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.27
• LOG S: -4.32
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 9